Calcium;benzene;hydride;phosphoric acid

C₁₈H₂₃CaO₄P — CID 175005708

About Calcium;benzene;hydride;phosphoric acid

Calcium;benzene;hydride;phosphoric acid (PubChem CID 175005708) has the molecular formula C₁₈H₂₃CaO₄P and a molecular weight of 374.43 g/mol. Its IUPAC name is calcium;benzene;hydride;phosphoric acid.

Molecular Properties

• Compound Name: Calcium;benzene;hydride;phosphoric acid
• PubChem CID: 175005708
• Molecular Formula: C₁₈H₂₃CaO₄P
• Molecular Weight: 374.43 g/mol
• Exact Mass: 374.10
• IUPAC Name: calcium;benzene;hydride;phosphoric acid
• SMILES: O=P(O)(O)O.[Ca+2].[H-].[H-].c1ccccc1.c1ccccc1.c1ccccc1
• InChI: InChI=1S/3C6H6.Ca.H3O4P.2H/c3*1-2-4-6-5-3-1;;1-5(2,3)4;;/h3*1-6H;;(H3,1,2,3,4);;/q;;;+2;;2*-1
• InChIKey: IDSJPICEVKSKKG-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 77.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 1
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.43
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Calcium;benzene;hydride;phosphoric acid?

The IUPAC name of Calcium;benzene;hydride;phosphoric acid (CID 175005708) is calcium;benzene;hydride;phosphoric acid.

What is the SMILES notation for Calcium;benzene;hydride;phosphoric acid?

The canonical SMILES for Calcium;benzene;hydride;phosphoric acid is O=P(O)(O)O.[Ca+2].[H-].[H-].c1ccccc1.c1ccccc1.c1ccccc1.

What is the InChIKey of Calcium;benzene;hydride;phosphoric acid?

The InChIKey is IDSJPICEVKSKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/3C6H6.Ca.H3O4P.2H/c3*1-2-4-6-5-3-1;;1-5(2,3)4;;/h3*1-6H;;(H3,1,2,3,4);;/q;;;+2;;2*-1.

What are the key properties of Calcium;benzene;hydride;phosphoric acid?

Calcium;benzene;hydride;phosphoric acid has a molecular weight of 374.43 g/mol, XLogP of 3.98, 0 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for Calcium;benzene;hydride;phosphoric acid is sourced from PubChem (CID 175005708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 175005708 — identifiers, structure, computed properties (public domain)

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